N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C30H35N5O5S2 — CID 169488758

About N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 169488758) has the molecular formula C30H35N5O5S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 169488758
• Molecular Formula: C30H35N5O5S2
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.21
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN[C@@H]3O)[C@@]3(c4nc5ccccc5s4)OS3)cc12
• InChI: InChI=1S/C30H35N5O5S2/c1-16(2)13-21(33-27(37)22-15-18-19(32-22)8-6-9-23(18)39-3)28(38)35-25(14-17-11-12-31-26(17)36)30(40-42-30)29-34-20-7-4-5-10-24(20)41-29/h4-10,15-17,21,25-26,31-32,36H,11-14H2,1-3H3,(H,33,37)(H,35,38)/t17-,21-,25-,26+,30+/m0/s1
• InChIKey: URPQKYVAFUNFKV-TUVSCXOSSA-N
• XLogP: 4.26
• TPSA: 140.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 169488758) is N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN[C@@H]3O)[C@@]3(c4nc5ccccc5s4)OS3)cc12.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is URPQKYVAFUNFKV-TUVSCXOSSA-N. The full InChI is InChI=1S/C30H35N5O5S2/c1-16(2)13-21(33-27(37)22-15-18-19(32-22)8-6-9-23(18)39-3)28(38)35-25(14-17-11-12-31-26(17)36)30(40-42-30)29-34-20-7-4-5-10-24(20)41-29/h4-10,15-17,21,25-26,31-32,36H,11-14H2,1-3H3,(H,33,37)(H,35,38)/t17-,21-,25-,26+,30+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 4.26, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)oxathiiran-3-yl]-2-[(2R,3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 169488758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).